报告介绍 报告摘要：　　Synthesizing nanocrystals with precisely controlled size, shape, and structure is of great importance for understanding their properties, especially catalysis. Although significant developments have been achieved in colloidal synthesis in the past two decades, it remains challenging to synthesize nanocrystal catalysts in a predictive way due to a lack of mechanistic understanding of th...

报告介绍 Abstract：　　The determination of chemical reaction coefficients plays central role in the chemical kinetics modeling of combustion, atmospheric and interstellar chemistry by offering key parameters. A recently developed full dimensional approximate quantum dynamics, ring-polymer molecular dynamics (RPMD) provides an efficiency means for achieving high accuracy with less computational cost. Now RPM...

报告介绍 报告人简介：　　任伟，上海大学理学院，教授。2001年毕业于山西大学，2006年于香港大学获博士学位。2006-2008在香港科技大学任博士后，2008-2012在美国阿肯色大学任研究助理教授。研究方向：计算材料学；凝聚态物理；纳米科学 。截至2018年5月发表SCI论文140多篇，包括3篇Nature子刊，10篇Physical Review Letters，30篇Physical Review B等。

报告介绍 Abstract：　　I brief overview of my life's work will be given, starting with my MSc project in vibronic coupling in benzene and naphthalene, then moving through a 24-year project leading to the assignment of the visible absorption spectrum of chlorophyll. How this can be used to make a general model describing most chemical reactions will then be shown, focusing on a smooth transition between adiab...

报告介绍 Abstract：　　High performance parallel computing is accomplished by organizing and orchestrating parallel processing across multiple computers. In this lecture, I will give a brief introduction to parallel computing and also cover the design, implementation and evaluation of selected algorithms in scientific computing, including parallel linear algebra, statistical physics and many-body algorithms....

报告介绍 报告摘要：　　作为处理电子激发态的高精度第一性原理计算方法，多体格林函数理论引起人们的广泛关注。其中，基于单粒子格林函数的GW方法和基于双粒子格林函数的Bethe-Salpeter方程分别在研究电子能带结构和激子性质方面相较于传统的第一性原理方法展现出特有的优势。在该报告中，我将介绍这两种方法的发展历史和现状、相关公式的推导过程和计算细节。 报告人简介：　　马玉臣，山东大学化学与化工学院，教授，1997年毕业于山东...

报告介绍 报告摘要：研究生物大分子中化学反应的机理对于蛋白质以及药物的设计合成具有重大意义。分子动力学模拟可以用于计算化学反应的自由能面，从而能够辅助实验方法，在微观原子层面上揭示生物大分子中化学反应的机理。分子动力学模拟的高效率计算依赖于能够快速准确地计算化学反应势能面的方法，而多尺度反应性分子动力学就是这样一种方法。在这次报告中，我将会介绍这一方法的发展以及它的两个重要应用：1.研究细胞色素c 氧化酶中的质子...

报告介绍 报告摘要： 病原菌引起的感染性疾病已经发展成为人类的一个重大威胁，每年在世界范围内有数百万人因感染致病菌而死亡。近年来由于抗生素的滥用，导致了一序列耐多种抗生素的耐药菌的出现。因此，开发能抑制细菌的致病能力，同时减少细菌的选择压力而避免产生耐药菌的新型抗菌药物，成为当前临床研究的“超级挑战”。在铜绿假单胞菌PAO1中，群体感应系统作为最重要的一个信号途径，控制着众多致病因子的表达，与其致病能力...

报告介绍 Abstract： 　　Quantum computers will one day revolutionize our technologies and lives but require control of many quantum bits (qubits), which is still beyond the reach of current technology. Here we show that even the control of one single qubit can already facilitate useful quantum technologies. The control and measurement of a single qubit associated with the nitrogen-vacancy center in diamond h...

报告介绍 Abstract： Effects of spin-orbit interactions in condensed matter are an important and rapidly evolving topic. Strong competition between spin-orbit, on-site Coulomb and crystalline electric field interactions in iridates drives exotic quantum states that are unique to this group of materials. This talk offers a brief review of current experimental studies of iridates [1] and emphasize dis...

报告介绍 报告摘要： 　　With recent developments of sophisticated experimental techniques and advanced theoretical methods, the fields of molecular spectroscopy and chemical dynamics have reached to the point that theory‒experiment comparisons can be made at a quantitative level. Such comparisons are normally made in terms of some experimental observables, such as the spectrum, cross section, or the pr...

报告介绍 Abstract： Phononic crystals, i.e. composite materials in which a periodic distribution of elastic parameters facilitates control of the propagation of phonons, hold the promise to enable transformative material technologies in areas ranging from acoustic and thermal cloaking to thermoelectric devices. Realizing these opportunities requires strategies to deliberately ‘engineer’ the phono...

报告介绍 报告摘要： 自唐本忠院士首次提出聚集诱导发射（AIE）概念以来，AIE的研究已经成为研究前沿热点，各种功能AIE分子被设计，表现出了独特的性能，已被广泛应用于有机光电子学、生物医学等领域。围绕分子结构、聚集形态与发光关系，本工作提出了利用阴离子-π+相互作用阻隔π-π堆积以及限制分子内运动构建新型离子型AIE分子，并调控出纯有机室温磷光以及单分子白光。发现了一种基于非传统区域选择性光环化反应的光活化机制，构建...

报告介绍 Abstract：　　We recently developed a correlation matrix renormalization (CMR) theory to treat the electronic correlation effects in ground state total energy calculations of molecular and condensed systems using Gutzwiller variational wavefunction (GWF). The CMR method goes beyond the conventional Gutzwiller approximation and incorporates Coulomb interactions between two localized electrons on diff...

报告介绍 Abstract　　Strongly-correlated cold atoms provide a powerful tool for studying quantum many-body physics and the nature of entanglement. I will describe two promising platforms for these goals. The first part of this talk will present an experiment on spin transport in an optical lattice. Using a microscope with single-atom resolution, we watch atoms of different spins move through the lattice unde...

报告介绍 Abstract： 　　Gathering molecular-level information about electrochemical interfaces is highly desirable to advance or understanding of - and to ultimately design and control - efficient electrochemical processes that underly a manifold of ‘green’ energy conversion applications, such as fuel cell or sensitised solar cell operation, electrosynthesis and electrocatalysis or physiological ...